GENERAL INFO

Title: 000255007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1623.77505778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7619 -0.3726 0.0025 3.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5416 -111.3041 -117.7048 -3.2247 0.0130 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1623.77506358 Eh
Zero-point correction 0.166839 Eh
Thermal correction to Energy 0.181358 Eh
Thermal correction to Enthalpy 0.182303 Eh
Thermal correction to Gibbs Free Energy 0.123817 Eh
Sum of electronic and zero-point Energies -1623.608224 Eh
Sum of electronic and thermal Energies -1623.593705 Eh
Sum of electronic and thermal Enthalpies -1623.592761 Eh
Sum of electronic and thermal Free Energies -1623.651247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7661 -0.3268 0.0025 3.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2361 -111.1967 -117.7048 -2.6762 0.0139 0.0004

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